MMsINC Database Search


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MMsINC code: MMs02315771

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

O(C(=O)C)c1cc(ccc1)\C=C\C(=O)\C=C\c1cc(OC(=O)C)ccc1

InChI:

InChI=1/C21H18O5/c1-15(22)25-20-7-3-5-17(13-20)9-11-19(24)12-10-18-6-4-8-21(14-18)26-16(2)23/h3-14H,1-2H3/b11-9+,12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.151 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.17637	SlogP: 3.8329	Reactive groups: 1

Topological Properties
Globularity: 0.0105353	Sterimol/B1: 2.63206	Sterimol/B2: 2.92151	Sterimol/B3: 3.11897
Sterimol/B4: 6.55571	Sterimol/L: 22.5756

Surface and Volume Properties
Accessible surface: 662.711	Positive charged surface: 343.799	Negative charged surface: 318.912	Volume: 340.375
Hydrophobic surface: 541.551	Hydrophilic surface: 121.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.